1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one

C14H19F2NO — CID 116558289

IUPAC1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
SMILESCC(C)NCCCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO/c1-10(2)17-7-3-4-12(18)8-11-5-6-13(15)14(16)9-11/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyJMEOOCPUPBHCBJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.85
Rot. Bonds7

About 1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one

1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one (PubChem CID 116558289) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
PubChem CID116558289
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
SMILESCC(C)NCCCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO/c1-10(2)17-7-3-4-12(18)8-11-5-6-13(15)14(16)9-11/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyJMEOOCPUPBHCBJ-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)-6-methylheptan-2-one
CID 115795494
1-(3,5-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 105411897
1-(4-chloro-2-fluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 114863253
1-(4-tert-butylphenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558232
1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556389
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
1-(3,4-difluorophenyl)-5-ethoxypentan-2-one
CID 105124613
7-amino-1-(3,4-difluorophenyl)-5-methylheptan-2-one
CID 116581720
6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one
CID 116607655
N-[1-(3,4-difluorophenyl)ethyl]-4-(propan-2-ylamino)butanamide
CID 60850443
1-(3,4-difluorophenyl)hept-6-en-2-one
CID 114974843
1-(3,4-difluorophenyl)hept-5-yn-2-one
CID 115801681

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one (CID 116558289) is 1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one is CC(C)NCCCC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one?
The InChIKey is JMEOOCPUPBHCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-10(2)17-7-3-4-12(18)8-11-5-6-13(15)14(16)9-11/h5-6,9-10,17H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one?
1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one has a molecular weight of 255.31 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one is sourced from PubChem (CID 116558289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).